Compound Detail
CHEMBL4585550
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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4585550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDJAIWTXSMIKIR-OOGSTSQOSA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
3820.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.89
EC50 2 meas. best 10.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin receptor CHEMBL1832 | IC50 | 10.89 | 10.565 | 0.0 | 2 |
| Amylin receptor AMY3; CALCR/RAMP3 CHEMBL2109235 | IC50 | 10.89 | 10.89 | 0.0 | 1 |
| Calcitonin receptor CHEMBL1832 | EC50 | 10.28 | 10.28 | 0.1 | 1 |
| Amylin receptor AMY3; CALCR/RAMP3 CHEMBL2111190 | EC50 | 10.15 | 10.15 | 0.1 | 1 |
| Amylin receptor AMY3; CALCR/RAMP3 CHEMBL2111190 | IC50 | 9.91 | 9.91 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 32.0 | hr | Sus scrofa domesticus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amylin receptor AMY3; CALCR/RAMP3 | IC50 | = | 0.013 | nM | 10.89 | Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in ... | - |
| Calcitonin receptor | IC50 | = | 0.013 | nM | 10.89 | Displacement of [125I]-labeled rat calcitonin from human calcitonin receptor exp... | - |
| Calcitonin receptor | EC50 | = | 0.053 | nM | 10.28 | Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed... | - |
| Calcitonin receptor | IC50 | = | 0.057 | nM | 10.24 | Displacement of [125I]-labeled human calcitonin from human calcitonin receptor e... | - |
| Amylin receptor AMY3; CALCR/RAMP3 | EC50 | = | 0.07 | nM | 10.15 | Agonist activity at human amylin receptor expressed in BHK570 cells co-expressin... | - |
| Amylin receptor AMY3; CALCR/RAMP3 | IC50 | = | 0.122 | nM | 9.91 | Displacement of [125I]-labeled rat amylin from human amylin receptor expressed i... | - |
Data from ChEMBL 36 via Core Engine